4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide

C30H35ClN6O2 — CID 46232039

IUPAC4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H35ClN6O2/c1-35-19-32-18-26(35)29(38)25-16-20-6-5-11-33-27(20)28(23-10-9-21(31)17-24(23)25)36-12-14-37(15-13-36)30(39)34-22-7-3-2-4-8-22/h5-6,9-11,16-19,22,28-29,38H,2-4,7-8,12-15H2,1H3,(H,34,39)/t28-,29+/m0/s1
InChIKeyFBXZFGGOTYOFHE-URLMMPGGSA-N
MW547.10 g/mol
LogP4.81
Rot. Bonds4

About 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide

4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 46232039) has the molecular formula C30H35ClN6O2 and a molecular weight of 547.10 g/mol. Its IUPAC name is 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID46232039
Molecular FormulaC30H35ClN6O2
Molecular Weight547.10 g/mol
Exact Mass546.25
IUPAC Name4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H35ClN6O2/c1-35-19-32-18-26(35)29(38)25-16-20-6-5-11-33-27(20)28(23-10-9-21(31)17-24(23)25)36-12-14-37(15-13-36)30(39)34-22-7-3-2-4-8-22/h5-6,9-11,16-19,22,28-29,38H,2-4,7-8,12-15H2,1H3,(H,34,39)/t28-,29+/m0/s1
InChIKeyFBXZFGGOTYOFHE-URLMMPGGSA-N
XLogP4.81
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.10
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide (CID 46232039) is 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide is Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is FBXZFGGOTYOFHE-URLMMPGGSA-N. The full InChI is InChI=1S/C30H35ClN6O2/c1-35-19-32-18-26(35)29(38)25-16-20-6-5-11-33-27(20)28(23-10-9-21(31)17-24(23)25)36-12-14-37(15-13-36)30(39)34-22-7-3-2-4-8-22/h5-6,9-11,16-19,22,28-29,38H,2-4,7-8,12-15H2,1H3,(H,34,39)/t28-,29+/m0/s1.
What are the key properties of 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide?
4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 547.10 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 46232039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).